3-{5-[(3-hydroxy-4-methoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase ID: 327669
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1cc(c(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(cc1O)CN1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C17H21N3O4/c1-24-16-4-2-12(8-15(16)21)10-19-6-7-20-14(11-19)9-13(18-20)3-5-17(22)23/h2,4,8-9,21H,3,5-7,10-11H2,1H3,(H,22,23)
• InChIKey: NIWHLCYHGNFVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(3-hydroxy-4-methoxyphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[(3-hydroxy-4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• Synonyms: 3-[5-(3-hydroxy-4-methoxybenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8002982
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.69993496
• LogD (pH = 7.4): -1.9336233
• Log P: -0.56944
• Molar Refractivity: 99.9541 cm^3
• Polarizability: 34.00254 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.2
• LOG S: -3.52
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 6